AI-Powered Prediction of Nanoparticle Pharmacokinetics: A Multi-View Learning Approach

• URL: http://arxiv.org/abs/2503.13798v1
• Date: Tue, 18 Mar 2025 01:09:32 GMT
• Title: AI-Powered Prediction of Nanoparticle Pharmacokinetics: A Multi-View Learning Approach
• Authors: Amirhossein Khakpour, Lucia Florescu, Richard Tilley, Haibo Jiang, K. Swaminathan Iyer, Gustavo Carneiro,
• Abstract summary: Existing AI-driven approaches rely on AI-driven predictions but fail to learn about NP properties.<n>This work lays the foundation for data-efficient AI-driven drug discovery and precision nanomedicine.
• Score: 5.912585771981805
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: The clinical translation of nanoparticle-based treatments remains limited due to the unpredictability of (nanoparticle) NP pharmacokinetics$\unicode{x2014}$how they distribute, accumulate, and clear from the body. Predicting these behaviours is challenging due to complex biological interactions and the difficulty of obtaining high-quality experimental datasets. Existing AI-driven approaches rely heavily on data-driven learning but fail to integrate crucial knowledge about NP properties and biodistribution mechanisms. We introduce a multi-view deep learning framework that enhances pharmacokinetic predictions by incorporating prior knowledge of key NP properties such as size and charge into a cross-attention mechanism, enabling context-aware feature selection and improving generalization despite small datasets. To further enhance prediction robustness, we employ an ensemble learning approach, combining deep learning with XGBoost (XGB) and Random Forest (RF), which significantly outperforms existing AI models. Our interpretability analysis reveals key physicochemical properties driving NP biodistribution, providing biologically meaningful insights into possible mechanisms governing NP behaviour in vivo rather than a black-box model. Furthermore, by bridging machine learning with physiologically based pharmacokinetic (PBPK) modelling, this work lays the foundation for data-efficient AI-driven drug discovery and precision nanomedicine.

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